{1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 409222
• Molecular Formular: C20H22ClF2NO
• Molecular Mass: 365.8445864
• Monoisotopic Mass: 365.13579845
• SMILES: c1(CN2CC(Cc3c(F)cccc3)(CO)CCC2)c(F)cccc1Cl
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(F)cccc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C20H22ClF2NO/c21-17-6-3-8-19(23)16(17)12-24-10-4-9-20(13-24,14-25)11-15-5-1-2-7-18(15)22/h1-3,5-8,25H,4,9-14H2
• InChIKey: ACVPYICRJIHCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [1-(2-chloro-6-fluorobenzyl)-3-(2-fluorobenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1425452
• LogD (pH = 7.4): 4.5362396
• Log P: 4.6950326
• Molar Refractivity: 97.3207 cm^3
• Polarizability: 37.201294 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.64
• LOG S: -3.84
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5